CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102532_s0 (2679)

Formula C₁₈H₂₅N₃O₄

MW 347.41

InChIKey IVJLEVQWOOSURW-BUKGPZPNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.51

logP 3.0839

PSA 101.73

MR 98.4836

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -166.25782

PM7_Total_Energy_ev -4289.68433

PM7_Electronic_Energy_ev -31972.72667

PM7_Dipole_Debye 2.38179

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.142

PM7_LUMO_Energy_ev -0.542

PM7_COSMO_Area_square_ang 389.99

PM7_COSMO_Volue_cubic_ang 422.12

PM7_Electron_Affinity_ev 0.542

PM7_Ionization_Energy_ev 9.142

PM7_Energy_Gap_ev 8.6

PM7_Global_Hardness_ev 4.3

PM7_Global_Softness_ev 0.23255813953488372

PM7_Chemical_Potential_ev -4.842

PM7_Electronigativity_ev 4.842

PM7_Back_Donation_Energy_ev -1.075

PM7_Electrophilicity_ev 2.7261586046511628

OPENEYE_Name butyl 4-[[(3~{S})-3-carbamoylpiperidine-1-carbonyl]amino]benzoate

SMILES c1cc(ccc1C(=O)OCCCC)NC(=O)N2CCCC(C2)C(=O)N

Canonical_SMILES CCCCOC(=O)c1ccc(cc1)NC(=O)N1CCC[C@@H](C1)C(=O)N

InChI 1/C18H25N3O4/c1-2-3-11-25-17(23)13-6-8-15(9-7-13)20-18(24)21-10-4-5-14(12-21)16(19)22/h6-9,14H,2-5,10-12H2,1H3,(H2,19,22)(H,20,24)/f/h20H,19H2

InChI_3D 1S/C18H25N3O4/c1-2-3-11-25-17(23)13-6-8-15(9-7-13)20-18(24)21-10-4-5-14(12-21)16(19)22/h6-9,14H,2-5,10-12H2,1H3,(H2,19,22)(H,20,24)/t14-/m0/s1

AuxInfo 1/1/N:15,16,17,10,11,1,2,3,4,12,18,13,5,14,6,8,7,9,20,21,19,23,22,24,25/E:(6,7)(8,9)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;s10;s10;;s8s11s13;;s15;s16;s17;s9s12s13;s8;s6s9;d7;d8;d9;s7s18;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s20;s20;s21;/rC:.0015,6.0233,0;-1.7335,6.0233,0;.0015,5.0181,0;-1.7335,5.0181,0;-.866,6.5208,0;-.866,4.5104,0;-.866,7.5208,0;2.5912,.7997,0;0,3.0104,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;-1.7321,12.0208,0;-1.7321,11.0208,0;-1.7321,10.0208,0;-1.7321,9.0208,0;0,2.0104,0;3.2333,.0331,0;-.866,3.5104,0;0,8.0208,0;2.9341,1.7391,0;.866,3.5104,0;-1.7321,8.0208,0;.4341,6.2739,0;-2.1662,6.2739,0;.4352,4.7694,0;-2.1673,4.7694,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;-1.2321,12.0208,0;-2.2321,12.0208,0;-1.7321,12.5208,0;-2.2321,11.0208,0;-1.2321,11.0208,0;-1.2321,10.0208,0;-2.2321,10.0208,0;-1.2321,9.0208,0;-2.2321,9.0208,0;3.7257,.1194,0;3.0618,-.4366,0;-1.299,3.2604,0;

Duplicates CHEMBL102532_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102532_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102532_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102532_s0.sdf

Formula	C₁₈H₂₅N₃O₄
MW	347.41
InChIKey	IVJLEVQWOOSURW-BUKGPZPNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.51
logP	3.0839
PSA	101.73
MR	98.4836
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-166.25782
PM7_Total_Energy_ev	-4289.68433
PM7_Electronic_Energy_ev	-31972.72667
PM7_Dipole_Debye	2.38179
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.142
PM7_LUMO_Energy_ev	-0.542
PM7_COSMO_Area_square_ang	389.99
PM7_COSMO_Volue_cubic_ang	422.12
PM7_Electron_Affinity_ev	0.542
PM7_Ionization_Energy_ev	9.142
PM7_Energy_Gap_ev	8.6
PM7_Global_Hardness_ev	4.3
PM7_Global_Softness_ev	0.23255813953488372
PM7_Chemical_Potential_ev	-4.842
PM7_Electronigativity_ev	4.842
PM7_Back_Donation_Energy_ev	-1.075
PM7_Electrophilicity_ev	2.7261586046511628
OPENEYE_Name	butyl 4-[[(3~{S})-3-carbamoylpiperidine-1-carbonyl]amino]benzoate
SMILES	c1cc(ccc1C(=O)OCCCC)NC(=O)N2CCCC(C2)C(=O)N
Canonical_SMILES	CCCCOC(=O)c1ccc(cc1)NC(=O)N1CCC[C@@H](C1)C(=O)N
InChI	1/C18H25N3O4/c1-2-3-11-25-17(23)13-6-8-15(9-7-13)20-18(24)21-10-4-5-14(12-21)16(19)22/h6-9,14H,2-5,10-12H2,1H3,(H2,19,22)(H,20,24)/f/h20H,19H2
InChI_3D	1S/C18H25N3O4/c1-2-3-11-25-17(23)13-6-8-15(9-7-13)20-18(24)21-10-4-5-14(12-21)16(19)22/h6-9,14H,2-5,10-12H2,1H3,(H2,19,22)(H,20,24)/t14-/m0/s1
AuxInfo	1/1/N:15,16,17,10,11,1,2,3,4,12,18,13,5,14,6,8,7,9,20,21,19,23,22,24,25/E:(6,7)(8,9)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;s10;s10;;s8s11s13;;s15;s16;s17;s9s12s13;s8;s6s9;d7;d8;d9;s7s18;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s20;s20;s21;/rC:.0015,6.0233,0;-1.7335,6.0233,0;.0015,5.0181,0;-1.7335,5.0181,0;-.866,6.5208,0;-.866,4.5104,0;-.866,7.5208,0;2.5912,.7997,0;0,3.0104,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;-1.7321,12.0208,0;-1.7321,11.0208,0;-1.7321,10.0208,0;-1.7321,9.0208,0;0,2.0104,0;3.2333,.0331,0;-.866,3.5104,0;0,8.0208,0;2.9341,1.7391,0;.866,3.5104,0;-1.7321,8.0208,0;.4341,6.2739,0;-2.1662,6.2739,0;.4352,4.7694,0;-2.1673,4.7694,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;-1.2321,12.0208,0;-2.2321,12.0208,0;-1.7321,12.5208,0;-2.2321,11.0208,0;-1.2321,11.0208,0;-1.2321,10.0208,0;-2.2321,10.0208,0;-1.2321,9.0208,0;-2.2321,9.0208,0;3.7257,.1194,0;3.0618,-.4366,0;-1.299,3.2604,0;
Duplicates	CHEMBL102532_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102532_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102532_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102532_s0.sdf